tert-butyl N-[1-(4-butoxy-6-chloro-2-pyridinyl)piperidin-4-yl]carbamate

C19H30ClN3O3 — CID 177282726

IUPACtert-butyl N-[1-(4-butoxy-6-chloro-2-pyridinyl)piperidin-4-yl]carbamate
SMILESCCCCOc1cc(Cl)nc(N2CCC(NC(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C19H30ClN3O3/c1-5-6-11-25-15-12-16(20)22-17(13-15)23-9-7-14(8-10-23)21-18(24)26-19(2,3)4/h12-14H,5-11H2,1-4H3,(H,21,24)
InChIKeyJTEKFEYWXQKLCF-UHFFFAOYSA-N
MW383.92 g/mol
LogP4.41
Rot. Bonds6

About tert-butyl N-[1-(4-butoxy-6-chloro-2-pyridinyl)piperidin-4-yl]carbamate

tert-butyl N-[1-(4-butoxy-6-chloro-2-pyridinyl)piperidin-4-yl]carbamate (PubChem CID 177282726) has the molecular formula C19H30ClN3O3 and a molecular weight of 383.92 g/mol. Its IUPAC name is tert-butyl N-[1-(4-butoxy-6-chloro-2-pyridinyl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-butoxy-6-chloro-2-pyridinyl)piperidin-4-yl]carbamate
PubChem CID177282726
Molecular FormulaC19H30ClN3O3
Molecular Weight383.92 g/mol
Exact Mass383.20
IUPAC Nametert-butyl N-[1-(4-butoxy-6-chloro-2-pyridinyl)piperidin-4-yl]carbamate
SMILESCCCCOc1cc(Cl)nc(N2CCC(NC(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C19H30ClN3O3/c1-5-6-11-25-15-12-16(20)22-17(13-15)23-9-7-14(8-10-23)21-18(24)26-19(2,3)4/h12-14H,5-11H2,1-4H3,(H,21,24)
InChIKeyJTEKFEYWXQKLCF-UHFFFAOYSA-N
XLogP4.41
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.92
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-(2-amino-6-chloropyrimidin-4-yl)piperidin-4-yl]carbamate
CID 51119765
tert-butyl N-[1-(6-chloro-2-propan-2-yloxypyrimidin-4-yl)piperidin-4-yl]carbamate
CID 175640181
tert-butyl N-[1-[5-[[6-chloro-4-(methylaminomethyl)-2-pyridinyl]oxy]-2-pyridinyl]piperidin-4-yl]carbamate
CID 146251901
tert-butyl N-[1-(4-chloro-6-methoxypyrimidin-2-yl)piperidin-4-yl]carbamate
CID 86709788
tert-butyl N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]carbamate
CID 86656708
tert-butyl N-(1-quinoxalin-2-ylpiperidin-4-yl)carbamate
CID 71632141
tert-butyl N-[1-(6-pentan-3-ylpyrimidin-4-yl)piperidin-4-yl]carbamate
CID 126849680
tert-butyl N-[1-[2-amino-3-(4-butoxyphenyl)-3,3-difluoropropanoyl]piperidin-4-yl]carbamate
CID 142387204
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-4-carboxylic acid
CID 91811778
tert-butyl N-[1-(6-tert-butylpyrimidin-4-yl)piperidin-4-yl]carbamate
CID 126850002
tert-butyl N-[(3S)-1-(2-chloro-6-methylpyrimidin-4-yl)pyrrolidin-3-yl]carbamate
CID 71634263
tert-butyl N-[1-[6-(2-methoxyethyl)pyrimidin-4-yl]piperidin-4-yl]carbamate
CID 126850102

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-butoxy-6-chloro-2-pyridinyl)piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-butoxy-6-chloro-2-pyridinyl)piperidin-4-yl]carbamate (CID 177282726) is tert-butyl N-[1-(4-butoxy-6-chloro-2-pyridinyl)piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-butoxy-6-chloro-2-pyridinyl)piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-butoxy-6-chloro-2-pyridinyl)piperidin-4-yl]carbamate is CCCCOc1cc(Cl)nc(N2CCC(NC(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl N-[1-(4-butoxy-6-chloro-2-pyridinyl)piperidin-4-yl]carbamate?
The InChIKey is JTEKFEYWXQKLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30ClN3O3/c1-5-6-11-25-15-12-16(20)22-17(13-15)23-9-7-14(8-10-23)21-18(24)26-19(2,3)4/h12-14H,5-11H2,1-4H3,(H,21,24).
What are the key properties of tert-butyl N-[1-(4-butoxy-6-chloro-2-pyridinyl)piperidin-4-yl]carbamate?
tert-butyl N-[1-(4-butoxy-6-chloro-2-pyridinyl)piperidin-4-yl]carbamate has a molecular weight of 383.92 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-butoxy-6-chloro-2-pyridinyl)piperidin-4-yl]carbamate is sourced from PubChem (CID 177282726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).